REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2af7_1_C DATA FIRST_RESID 2 DATA SEQUENCE ERYRRGXEIL NRXNRKSYTA IRDELEDVAP DLARFVAEFA YGDVYSRGVL DATA SEQUENCE DLKTRELLTL AALTVLRADD QLKSHVRGAL NAGCSKDEII EVXIQXAVYA DATA SEQUENCE GFPAAINAVL AAKEVFTE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.638 176.600 0.063 0.000 1.382 2 E CA 0.000 56.438 56.400 0.062 0.000 0.976 2 E CB 0.000 29.778 29.700 0.130 0.000 0.812 3 R N -0.098 120.470 120.500 0.114 0.000 2.215 3 R HA 0.123 4.463 4.340 -0.000 0.000 0.190 3 R C 2.258 178.638 176.300 0.134 0.000 0.968 3 R CA 0.598 56.764 56.100 0.110 0.000 1.122 3 R CB -0.427 29.956 30.300 0.140 0.000 1.151 3 R HN 0.313 nan 8.270 nan 0.000 0.582 4 Y N 2.925 123.261 120.300 0.060 0.000 2.332 4 Y HA -0.182 4.368 4.550 -0.000 0.000 0.283 4 Y C 1.804 177.716 175.900 0.021 0.000 1.186 4 Y CA 1.251 59.384 58.100 0.054 0.000 1.266 4 Y CB -0.297 38.206 38.460 0.070 0.000 0.973 4 Y HN -0.113 nan 8.280 nan 0.000 0.548 5 R N -0.023 120.355 120.500 -0.203 0.000 2.148 5 R HA -0.078 4.262 4.340 -0.000 0.000 0.227 5 R C 2.399 178.625 176.300 -0.124 0.000 1.103 5 R CA 1.149 57.084 56.100 -0.274 0.000 0.983 5 R CB -0.030 30.156 30.300 -0.190 0.000 0.874 5 R HN 0.412 nan 8.270 nan 0.000 0.451 6 R N -0.366 120.112 120.500 -0.036 0.000 2.055 6 R HA 0.024 4.364 4.340 -0.000 0.000 0.226 6 R C 1.356 177.661 176.300 0.009 0.000 1.135 6 R CA 0.757 56.855 56.100 -0.003 0.000 0.959 6 R CB -0.535 29.784 30.300 0.032 0.000 0.854 6 R HN 0.167 nan 8.270 nan 0.000 0.431 10 I N 0.423 120.933 120.570 -0.100 0.000 2.810 10 I HA 0.191 4.361 4.170 -0.000 0.000 0.262 10 I C 2.581 178.559 176.117 -0.231 0.000 1.131 10 I CA 0.425 61.669 61.300 -0.093 0.000 1.453 10 I CB 0.210 38.220 38.000 0.016 0.000 1.161 10 I HN 0.245 nan 8.210 nan 0.000 0.444 11 L N 0.917 121.882 121.223 -0.430 0.000 1.955 11 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 11 L C 1.990 178.694 176.870 -0.278 0.000 1.072 11 L CA 1.528 56.032 54.840 -0.561 0.000 0.755 11 L CB -0.675 40.879 42.059 -0.841 0.000 0.888 11 L HN 0.316 nan 8.230 nan 0.000 0.432 12 N N 0.060 118.644 118.700 -0.193 0.000 2.635 12 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 12 N C 0.843 176.312 175.510 -0.069 0.000 1.155 12 N CA 0.509 53.506 53.050 -0.088 0.000 0.927 12 N CB -0.200 38.252 38.487 -0.057 0.000 0.976 12 N HN 0.361 nan 8.380 nan 0.000 0.448 16 R N 0.737 121.219 120.500 -0.029 0.000 2.073 16 R HA -0.004 4.336 4.340 -0.000 0.000 0.229 16 R C 1.856 178.175 176.300 0.032 0.000 1.120 16 R CA 1.677 57.782 56.100 0.010 0.000 0.967 16 R CB -0.894 29.407 30.300 0.002 0.000 0.862 16 R HN 0.346 nan 8.270 nan 0.000 0.436 17 K N 0.698 121.104 120.400 0.010 0.000 2.160 17 K HA -0.121 4.199 4.320 -0.000 0.000 0.206 17 K C 2.361 178.962 176.600 0.001 0.000 1.047 17 K CA 1.869 58.159 56.287 0.006 0.000 0.930 17 K CB -0.062 32.440 32.500 0.003 0.000 0.720 17 K HN 0.413 nan 8.250 nan 0.000 0.450 18 S N 0.270 115.972 115.700 0.003 0.000 2.356 18 S HA -0.099 4.371 4.470 -0.000 0.000 0.219 18 S C 1.686 176.286 174.600 0.000 0.000 1.036 18 S CA 0.390 58.585 58.200 -0.008 0.000 0.965 18 S CB -0.412 62.771 63.200 -0.028 0.000 0.864 18 S HN 0.342 nan 8.310 nan 0.000 0.471 19 Y N 3.491 123.741 120.300 -0.084 0.000 2.365 19 Y HA -0.175 4.375 4.550 -0.000 0.000 0.287 19 Y C 1.101 176.973 175.900 -0.046 0.000 1.162 19 Y CA 1.276 59.331 58.100 -0.075 0.000 1.260 19 Y CB -0.510 37.877 38.460 -0.121 0.000 0.976 19 Y HN 0.225 nan 8.280 nan 0.000 0.548 20 T N -1.109 113.379 114.554 -0.110 0.000 4.104 20 T HA 0.517 4.867 4.350 -0.000 0.000 0.285 20 T C 0.493 175.095 174.700 -0.163 0.000 1.346 20 T CA 0.085 62.089 62.100 -0.160 0.000 1.158 20 T CB 0.337 69.176 68.868 -0.049 0.000 1.290 20 T HN 0.375 nan 8.240 nan 0.000 0.975 21 A N 1.966 124.633 122.820 -0.254 0.000 2.628 21 A HA 0.392 4.712 4.320 -0.000 0.000 0.267 21 A C 1.591 179.041 177.584 -0.223 0.000 1.159 21 A CA -0.366 51.565 52.037 -0.177 0.000 0.972 21 A CB 0.021 18.938 19.000 -0.137 0.000 1.211 21 A HN 0.563 nan 8.150 nan 0.000 0.576 22 I N 0.488 120.861 120.570 -0.328 0.000 2.315 22 I HA -0.145 4.025 4.170 -0.000 0.000 0.248 22 I C 2.265 178.281 176.117 -0.169 0.000 1.117 22 I CA 1.185 62.305 61.300 -0.300 0.000 1.404 22 I CB -1.389 36.409 38.000 -0.337 0.000 1.071 22 I HN 0.328 nan 8.210 nan 0.000 0.419 23 R N 1.003 121.419 120.500 -0.140 0.000 2.139 23 R HA -0.184 4.156 4.340 -0.000 0.000 0.243 23 R C 1.747 178.001 176.300 -0.077 0.000 1.145 23 R CA 1.512 57.559 56.100 -0.089 0.000 0.976 23 R CB -0.349 29.907 30.300 -0.073 0.000 0.866 23 R HN 0.454 nan 8.270 nan 0.000 0.449 24 D N -0.010 120.339 120.400 -0.085 0.000 2.234 24 D HA -0.080 4.560 4.640 -0.000 0.000 0.205 24 D C 1.355 177.618 176.300 -0.062 0.000 0.962 24 D CA 0.790 54.751 54.000 -0.065 0.000 0.855 24 D CB 0.207 40.971 40.800 -0.060 0.000 0.951 24 D HN 0.268 nan 8.370 nan 0.000 0.500 25 E N 0.609 120.763 120.200 -0.078 0.000 2.318 25 E HA -0.027 4.323 4.350 -0.000 0.000 0.193 25 E C 2.150 178.708 176.600 -0.069 0.000 0.998 25 E CA -0.193 56.164 56.400 -0.071 0.000 0.859 25 E CB -0.095 29.554 29.700 -0.085 0.000 0.812 25 E HN 0.172 nan 8.360 nan 0.000 0.492 26 L N 2.614 123.794 121.223 -0.072 0.000 1.987 26 L HA -0.236 4.104 4.340 -0.000 0.000 0.230 26 L C 0.830 177.670 176.870 -0.050 0.000 1.089 26 L CA 1.886 56.689 54.840 -0.062 0.000 0.802 26 L CB -0.862 41.164 42.059 -0.056 0.000 0.905 26 L HN 0.172 nan 8.230 nan 0.000 0.441 27 E N 1.066 121.241 120.200 -0.042 0.000 2.868 27 E HA -0.184 4.166 4.350 -0.000 0.000 0.246 27 E C -0.230 176.348 176.600 -0.037 0.000 0.962 27 E CA 0.140 56.519 56.400 -0.034 0.000 0.955 27 E CB -0.556 29.127 29.700 -0.029 0.000 0.903 27 E HN 0.307 nan 8.360 nan 0.000 0.524 28 D N 3.910 124.290 120.400 -0.035 0.000 2.497 28 D HA -0.048 4.592 4.640 -0.000 0.000 0.285 28 D C -0.164 176.117 176.300 -0.033 0.000 1.452 28 D CA 0.236 54.214 54.000 -0.037 0.000 1.132 28 D CB 0.648 41.428 40.800 -0.033 0.000 1.132 28 D HN 0.355 nan 8.370 nan 0.000 0.555 29 V N 2.278 122.170 119.914 -0.037 0.000 4.213 29 V HA 0.382 4.502 4.120 -0.000 0.000 0.179 29 V C -0.147 175.924 176.094 -0.039 0.000 1.148 29 V CA 0.530 62.812 62.300 -0.032 0.000 1.346 29 V CB 0.807 32.612 31.823 -0.030 0.000 1.703 29 V HN 0.534 nan 8.190 nan 0.000 0.525 30 A N 0.368 123.158 122.820 -0.049 0.000 3.156 30 A HA 0.647 4.967 4.320 -0.000 0.000 0.311 30 A C -2.492 175.038 177.584 -0.091 0.000 1.129 30 A CA -0.664 51.335 52.037 -0.063 0.000 0.809 30 A CB 0.663 19.639 19.000 -0.040 0.000 1.257 30 A HN 0.361 nan 8.150 nan 0.000 0.491 31 P HA -0.044 nan 4.420 nan 0.000 0.216 31 P C 1.015 178.193 177.300 -0.202 0.000 1.156 31 P CA 0.819 63.839 63.100 -0.133 0.000 0.855 31 P CB 0.317 31.949 31.700 -0.115 0.000 0.786 32 D N -0.655 119.595 120.400 -0.250 0.000 2.254 32 D HA -0.177 4.463 4.640 -0.000 0.000 0.201 32 D C 1.740 177.647 176.300 -0.655 0.000 0.998 32 D CA 0.936 54.667 54.000 -0.449 0.000 0.885 32 D CB -0.212 40.361 40.800 -0.379 0.000 0.915 32 D HN 0.016 nan 8.370 nan 0.000 0.460 33 L N 0.743 121.768 121.223 -0.331 0.000 2.023 33 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 33 L C 2.287 179.119 176.870 -0.064 0.000 1.073 33 L CA 1.835 56.578 54.840 -0.162 0.000 0.745 33 L CB -0.733 41.305 42.059 -0.036 0.000 0.900 33 L HN -0.067 nan 8.230 nan 0.000 0.435 34 A N -0.622 122.156 122.820 -0.070 0.000 2.070 34 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 34 A C 2.473 180.106 177.584 0.081 0.000 1.159 34 A CA 1.711 53.754 52.037 0.010 0.000 0.656 34 A CB -0.688 18.246 19.000 -0.111 0.000 0.800 34 A HN 0.518 nan 8.150 nan 0.000 0.453 35 R N -1.473 118.972 120.500 -0.092 0.000 2.062 35 R HA -0.065 4.275 4.340 -0.000 0.000 0.229 35 R C 1.595 177.943 176.300 0.080 0.000 1.128 35 R CA 1.453 57.473 56.100 -0.134 0.000 0.960 35 R CB -0.355 29.749 30.300 -0.326 0.000 0.855 35 R HN 0.400 nan 8.270 nan 0.000 0.432 36 F N 0.588 120.566 119.950 0.047 0.000 2.202 36 F HA -0.153 4.374 4.527 -0.000 0.000 0.301 36 F C 2.276 178.194 175.800 0.196 0.000 1.082 36 F CA 0.557 58.614 58.000 0.095 0.000 1.313 36 F CB -0.886 38.136 39.000 0.036 0.000 1.024 36 F HN -0.125 nan 8.300 nan 0.000 0.495 37 V N 0.036 120.181 119.914 0.386 0.000 2.261 37 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 37 V C 2.644 178.952 176.094 0.357 0.000 1.047 37 V CA 1.916 64.434 62.300 0.364 0.000 1.015 37 V CB -1.385 30.676 31.823 0.397 0.000 0.642 37 V HN 0.335 nan 8.190 nan 0.000 0.446 38 A N 0.712 123.709 122.820 0.295 0.000 1.898 38 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 38 A C 2.102 179.834 177.584 0.247 0.000 1.181 38 A CA 1.784 53.931 52.037 0.184 0.000 0.620 38 A CB -0.431 18.633 19.000 0.106 0.000 0.819 38 A HN 0.800 nan 8.150 nan 0.000 0.442 39 E N -2.829 117.533 120.200 0.270 0.000 2.479 39 E HA 0.168 4.518 4.350 -0.000 0.000 0.193 39 E C 1.153 177.927 176.600 0.290 0.000 1.049 39 E CA 0.338 56.904 56.400 0.277 0.000 0.870 39 E CB -0.048 29.817 29.700 0.276 0.000 0.944 39 E HN 0.597 nan 8.360 nan 0.000 0.492 40 F N 0.808 120.833 119.950 0.125 0.000 2.347 40 F HA 0.473 5.000 4.527 -0.000 0.000 0.266 40 F C 2.136 177.950 175.800 0.023 0.000 0.884 40 F CA 0.644 58.678 58.000 0.058 0.000 1.123 40 F CB -0.216 38.794 39.000 0.017 0.000 1.098 40 F HN -0.009 nan 8.300 nan 0.000 0.803 41 A N -0.229 122.548 122.820 -0.071 0.000 1.902 41 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 41 A C 1.712 179.001 177.584 -0.492 0.000 1.181 41 A CA 2.228 54.066 52.037 -0.331 0.000 0.623 41 A CB -1.208 17.655 19.000 -0.228 0.000 0.818 41 A HN 0.600 nan 8.150 nan 0.000 0.443 42 Y N -1.320 118.916 120.300 -0.107 0.000 2.464 42 Y HA 0.235 4.785 4.550 -0.000 0.000 0.288 42 Y C 2.725 178.608 175.900 -0.028 0.000 1.133 42 Y CA 0.313 58.350 58.100 -0.105 0.000 1.223 42 Y CB -0.679 37.674 38.460 -0.178 0.000 1.187 42 Y HN 0.279 nan 8.280 nan 0.000 0.539 43 G N -0.626 108.260 108.800 0.143 0.000 2.443 43 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 43 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 43 G C 1.099 176.027 174.900 0.048 0.000 1.131 43 G CA 1.327 46.492 45.100 0.108 0.000 0.775 43 G HN 0.266 nan 8.290 nan 0.000 0.547 44 D N -1.113 119.267 120.400 -0.034 0.000 2.454 44 D HA 0.141 4.781 4.640 -0.000 0.000 0.219 44 D C 2.332 178.529 176.300 -0.170 0.000 1.081 44 D CA 0.186 54.129 54.000 -0.095 0.000 0.867 44 D CB 1.044 41.785 40.800 -0.099 0.000 1.054 44 D HN 0.237 nan 8.370 nan 0.000 0.500 45 V N -0.034 119.746 119.914 -0.224 0.000 2.735 45 V HA -0.045 4.075 4.120 -0.000 0.000 0.234 45 V C 1.794 177.870 176.094 -0.029 0.000 1.121 45 V CA 0.284 62.477 62.300 -0.179 0.000 1.160 45 V CB -0.620 31.027 31.823 -0.294 0.000 0.908 45 V HN -0.034 nan 8.190 nan 0.000 0.495 46 Y N 2.327 122.516 120.300 -0.186 0.000 2.384 46 Y HA -0.200 4.350 4.550 -0.000 0.000 0.289 46 Y C 2.892 178.780 175.900 -0.019 0.000 1.152 46 Y CA 1.374 59.423 58.100 -0.086 0.000 1.258 46 Y CB -0.520 37.923 38.460 -0.027 0.000 0.979 46 Y HN 0.448 nan 8.280 nan 0.000 0.549 47 S N 0.772 116.551 115.700 0.131 0.000 2.377 47 S HA -0.150 4.320 4.470 -0.000 0.000 0.223 47 S C 1.188 175.804 174.600 0.027 0.000 1.030 47 S CA 0.206 58.455 58.200 0.081 0.000 0.970 47 S CB -0.611 62.627 63.200 0.064 0.000 0.830 47 S HN 0.494 nan 8.310 nan 0.000 0.473 48 R N 2.237 122.736 120.500 -0.002 0.000 3.206 48 R HA 0.441 4.781 4.340 -0.000 0.000 0.209 48 R C 0.406 176.685 176.300 -0.036 0.000 1.632 48 R CA 0.188 56.276 56.100 -0.020 0.000 1.234 48 R CB -0.974 29.306 30.300 -0.033 0.000 1.270 48 R HN 0.255 nan 8.270 nan 0.000 0.665 49 G N 1.441 110.225 108.800 -0.026 0.000 2.915 49 G HA2 0.213 4.173 3.960 -0.000 0.000 0.298 49 G HA3 0.213 4.173 3.960 -0.000 0.000 0.298 49 G C 0.575 175.450 174.900 -0.042 0.000 0.837 49 G CA -0.720 44.355 45.100 -0.042 0.000 1.752 49 G HN 0.401 nan 8.290 nan 0.000 0.526 50 V N 2.409 122.292 119.914 -0.050 0.000 2.788 50 V HA 0.059 4.179 4.120 -0.000 0.000 0.251 50 V C 1.058 177.122 176.094 -0.049 0.000 1.068 50 V CA 0.726 63.000 62.300 -0.043 0.000 1.090 50 V CB -0.235 31.562 31.823 -0.043 0.000 0.710 50 V HN 0.377 nan 8.190 nan 0.000 0.467 51 L N 0.834 122.016 121.223 -0.068 0.000 2.343 51 L HA 0.438 4.778 4.340 -0.000 0.000 0.275 51 L C 0.470 177.297 176.870 -0.071 0.000 1.056 51 L CA 0.041 54.836 54.840 -0.075 0.000 0.804 51 L CB 0.388 42.384 42.059 -0.105 0.000 1.203 51 L HN 0.292 nan 8.230 nan 0.000 0.440 52 D N 1.416 121.783 120.400 -0.054 0.000 2.400 52 D HA 0.170 4.810 4.640 -0.000 0.000 0.238 52 D C 1.097 177.367 176.300 -0.050 0.000 1.157 52 D CA -0.207 53.770 54.000 -0.039 0.000 0.889 52 D CB 0.479 41.264 40.800 -0.025 0.000 1.199 52 D HN 0.634 nan 8.370 nan 0.000 0.436 53 L N 0.238 121.448 121.223 -0.022 0.000 1.994 53 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 53 L C 2.691 179.563 176.870 0.004 0.000 1.071 53 L CA 2.024 56.862 54.840 -0.004 0.000 0.745 53 L CB -0.367 41.728 42.059 0.059 0.000 0.892 53 L HN 0.610 nan 8.230 nan 0.000 0.431 54 K N -1.544 118.866 120.400 0.016 0.000 2.218 54 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 54 K C 1.795 178.397 176.600 0.004 0.000 1.046 54 K CA 1.798 58.099 56.287 0.025 0.000 0.933 54 K CB -0.294 32.219 32.500 0.020 0.000 0.728 54 K HN 0.429 nan 8.250 nan 0.000 0.454 55 T N 0.189 114.726 114.554 -0.028 0.000 2.978 55 T HA 0.018 4.368 4.350 -0.000 0.000 0.262 55 T C 1.743 176.392 174.700 -0.085 0.000 1.063 55 T CA 0.495 62.566 62.100 -0.047 0.000 1.140 55 T CB 0.077 68.913 68.868 -0.055 0.000 0.886 55 T HN 0.207 nan 8.240 nan 0.000 0.470 56 R N 1.051 121.466 120.500 -0.141 0.000 2.070 56 R HA -0.047 4.293 4.340 -0.000 0.000 0.233 56 R C 2.536 178.737 176.300 -0.166 0.000 1.137 56 R CA 1.114 57.050 56.100 -0.274 0.000 0.945 56 R CB -0.175 29.788 30.300 -0.563 0.000 0.845 56 R HN 0.271 nan 8.270 nan 0.000 0.430 57 E N 0.771 120.962 120.200 -0.014 0.000 2.085 57 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 57 E C 1.989 178.632 176.600 0.072 0.000 0.994 57 E CA 0.935 57.423 56.400 0.145 0.000 0.801 57 E CB -0.193 29.642 29.700 0.225 0.000 0.743 57 E HN 0.101 nan 8.360 nan 0.000 0.453 58 L N 0.647 121.890 121.223 0.033 0.000 2.127 58 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 58 L C 2.292 179.155 176.870 -0.012 0.000 1.089 58 L CA 1.203 56.054 54.840 0.020 0.000 0.757 58 L CB -0.483 41.581 42.059 0.009 0.000 0.899 58 L HN 0.111 nan 8.230 nan 0.000 0.434 59 L N -2.076 119.121 121.223 -0.043 0.000 2.131 59 L HA -0.140 4.199 4.340 -0.000 0.000 0.206 59 L C 2.233 179.064 176.870 -0.066 0.000 1.087 59 L CA 1.141 55.942 54.840 -0.065 0.000 0.767 59 L CB -0.695 41.306 42.059 -0.096 0.000 0.917 59 L HN 0.184 nan 8.230 nan 0.000 0.441 60 T N 0.444 114.956 114.554 -0.070 0.000 2.788 60 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 60 T C 1.981 176.621 174.700 -0.100 0.000 1.044 60 T CA 1.107 63.133 62.100 -0.123 0.000 1.139 60 T CB -0.185 68.546 68.868 -0.228 0.000 0.867 60 T HN 0.180 nan 8.240 nan 0.000 0.454 61 L N 0.774 121.974 121.223 -0.038 0.000 2.012 61 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 61 L C 3.091 179.952 176.870 -0.015 0.000 1.073 61 L CA 1.382 56.219 54.840 -0.005 0.000 0.748 61 L CB -0.812 41.264 42.059 0.028 0.000 0.891 61 L HN 0.251 nan 8.230 nan 0.000 0.431 62 A N 0.186 122.992 122.820 -0.022 0.000 1.865 62 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 62 A C 2.556 180.126 177.584 -0.023 0.000 1.191 62 A CA 2.027 54.051 52.037 -0.022 0.000 0.623 62 A CB -0.839 18.140 19.000 -0.036 0.000 0.826 62 A HN 0.417 nan 8.150 nan 0.000 0.444 63 A N -0.327 122.471 122.820 -0.037 0.000 1.883 63 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 63 A C 2.104 179.674 177.584 -0.022 0.000 1.186 63 A CA 1.585 53.602 52.037 -0.033 0.000 0.624 63 A CB -0.671 18.301 19.000 -0.047 0.000 0.822 63 A HN 0.493 nan 8.150 nan 0.000 0.444 64 L N -0.660 120.546 121.223 -0.029 0.000 2.376 64 L HA -0.088 4.252 4.340 -0.000 0.000 0.219 64 L C 2.400 179.271 176.870 0.001 0.000 1.133 64 L CA 1.232 56.066 54.840 -0.011 0.000 0.816 64 L CB -0.593 41.461 42.059 -0.009 0.000 0.933 64 L HN 0.325 nan 8.230 nan 0.000 0.449 65 T N -0.788 113.764 114.554 -0.002 0.000 2.896 65 T HA -0.065 4.285 4.350 -0.000 0.000 0.263 65 T C 2.015 176.720 174.700 0.008 0.000 1.050 65 T CA 0.863 62.964 62.100 0.002 0.000 1.140 65 T CB 0.104 68.971 68.868 -0.002 0.000 0.877 65 T HN 0.064 nan 8.240 nan 0.000 0.457 66 V N 1.736 121.656 119.914 0.010 0.000 2.323 66 V HA -0.022 4.098 4.120 -0.000 0.000 0.244 66 V C 2.354 178.458 176.094 0.016 0.000 1.041 66 V CA 1.297 63.608 62.300 0.017 0.000 1.025 66 V CB -0.685 31.149 31.823 0.020 0.000 0.656 66 V HN 0.430 nan 8.190 nan 0.000 0.451 67 L N -0.539 120.691 121.223 0.012 0.000 2.456 67 L HA -0.005 4.335 4.340 -0.000 0.000 0.224 67 L C 1.246 178.125 176.870 0.016 0.000 1.148 67 L CA 0.598 55.447 54.840 0.014 0.000 0.825 67 L CB -0.568 41.499 42.059 0.013 0.000 0.937 67 L HN 0.350 nan 8.230 nan 0.000 0.450 68 R N -0.539 119.970 120.500 0.015 0.000 3.416 68 R HA -0.178 4.162 4.340 -0.000 0.000 0.263 68 R C 0.273 176.584 176.300 0.018 0.000 1.053 68 R CA 0.398 56.507 56.100 0.015 0.000 0.705 68 R CB -1.865 28.444 30.300 0.016 0.000 1.124 68 R HN 0.359 nan 8.270 nan 0.000 0.444 69 A N 0.702 123.535 122.820 0.021 0.000 2.923 69 A HA 0.188 4.508 4.320 -0.000 0.000 0.306 69 A C 0.887 178.491 177.584 0.034 0.000 1.542 69 A CA -0.534 51.521 52.037 0.030 0.000 1.225 69 A CB 0.165 19.187 19.000 0.037 0.000 1.147 69 A HN 0.188 nan 8.150 nan 0.000 0.542 70 D N 1.713 122.128 120.400 0.025 0.000 2.120 70 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 70 D C 1.435 177.753 176.300 0.030 0.000 0.994 70 D CA 2.028 56.041 54.000 0.021 0.000 0.838 70 D CB -0.133 40.674 40.800 0.012 0.000 0.976 70 D HN 0.725 nan 8.370 nan 0.000 0.447 71 D N 0.295 120.712 120.400 0.029 0.000 2.280 71 D HA -0.201 4.439 4.640 -0.000 0.000 0.206 71 D C 1.719 178.049 176.300 0.051 0.000 0.988 71 D CA 1.032 55.050 54.000 0.031 0.000 0.886 71 D CB -0.279 40.536 40.800 0.025 0.000 0.914 71 D HN 0.247 nan 8.370 nan 0.000 0.473 72 Q N -0.075 119.770 119.800 0.075 0.000 2.226 72 Q HA 0.202 4.542 4.340 -0.000 0.000 0.199 72 Q C 2.255 178.363 176.000 0.180 0.000 0.945 72 Q CA -0.019 55.866 55.803 0.137 0.000 0.861 72 Q CB -0.417 28.411 28.738 0.150 0.000 0.953 72 Q HN 0.234 nan 8.270 nan 0.000 0.490 73 L N 1.040 122.331 121.223 0.114 0.000 1.990 73 L HA -0.291 4.049 4.340 -0.000 0.000 0.213 73 L C 1.853 178.783 176.870 0.100 0.000 1.072 73 L CA 1.813 56.714 54.840 0.102 0.000 0.755 73 L CB -0.175 41.908 42.059 0.041 0.000 0.889 73 L HN 0.097 nan 8.230 nan 0.000 0.432 74 K N -1.086 119.347 120.400 0.055 0.000 2.059 74 K HA -0.253 4.067 4.320 -0.000 0.000 0.212 74 K C 2.343 178.971 176.600 0.047 0.000 1.050 74 K CA 1.885 58.191 56.287 0.033 0.000 0.927 74 K CB -0.535 31.975 32.500 0.016 0.000 0.714 74 K HN 0.389 nan 8.250 nan 0.000 0.447 75 S N 0.149 115.873 115.700 0.042 0.000 2.382 75 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 75 S C 1.713 176.272 174.600 -0.069 0.000 1.027 75 S CA 1.021 59.205 58.200 -0.027 0.000 0.991 75 S CB -0.202 62.953 63.200 -0.073 0.000 0.823 75 S HN 0.337 nan 8.310 nan 0.000 0.469 76 H N -0.146 118.971 119.070 0.078 0.000 2.548 76 H HA 0.173 4.729 4.556 -0.000 0.000 0.268 76 H C 2.069 177.454 175.328 0.094 0.000 0.975 76 H CA 0.886 56.994 56.048 0.099 0.000 1.195 76 H CB 0.096 29.922 29.762 0.107 0.000 1.397 76 H HN 0.296 nan 8.280 nan 0.000 0.572 77 V N 0.956 120.967 119.914 0.162 0.000 2.379 77 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 77 V C 2.365 178.553 176.094 0.157 0.000 1.044 77 V CA 1.402 63.789 62.300 0.145 0.000 1.036 77 V CB -0.213 31.657 31.823 0.078 0.000 0.664 77 V HN 0.313 nan 8.190 nan 0.000 0.453 78 R N 0.504 121.072 120.500 0.114 0.000 2.088 78 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 78 R C 2.540 178.892 176.300 0.087 0.000 1.136 78 R CA 1.705 57.861 56.100 0.094 0.000 0.926 78 R CB -1.283 29.047 30.300 0.051 0.000 0.837 78 R HN 0.531 nan 8.270 nan 0.000 0.429 79 G N 0.608 109.449 108.800 0.068 0.000 2.550 79 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.222 79 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.222 79 G C 1.489 176.467 174.900 0.131 0.000 1.113 79 G CA 1.172 46.324 45.100 0.086 0.000 0.748 79 G HN 0.474 nan 8.290 nan 0.000 0.585 80 A N 0.400 123.311 122.820 0.151 0.000 1.855 80 A HA 0.231 4.551 4.320 -0.000 0.000 0.213 80 A C 2.431 180.080 177.584 0.109 0.000 1.195 80 A CA 1.105 53.227 52.037 0.142 0.000 0.610 80 A CB -0.419 18.673 19.000 0.153 0.000 0.837 80 A HN 0.319 nan 8.150 nan 0.000 0.444 81 L N -0.315 120.977 121.223 0.115 0.000 2.079 81 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 81 L C 2.148 179.048 176.870 0.051 0.000 1.081 81 L CA 1.572 56.458 54.840 0.077 0.000 0.752 81 L CB -0.636 41.471 42.059 0.081 0.000 0.896 81 L HN 0.391 nan 8.230 nan 0.000 0.433 82 N N -0.304 118.431 118.700 0.057 0.000 2.443 82 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 82 N C 1.305 176.839 175.510 0.040 0.000 1.037 82 N CA 0.991 54.065 53.050 0.040 0.000 0.896 82 N CB 0.028 38.537 38.487 0.037 0.000 0.959 82 N HN 0.298 nan 8.380 nan 0.000 0.442 83 A N -1.312 121.540 122.820 0.053 0.000 2.387 83 A HA 0.548 4.868 4.320 -0.000 0.000 0.234 83 A C 1.454 179.059 177.584 0.035 0.000 1.253 83 A CA 0.456 52.523 52.037 0.049 0.000 0.894 83 A CB -0.099 18.943 19.000 0.070 0.000 0.963 83 A HN 0.252 nan 8.150 nan 0.000 0.508 84 G N -1.627 107.190 108.800 0.028 0.000 2.213 84 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 84 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 84 G C 0.383 175.293 174.900 0.016 0.000 0.992 84 G CA -0.125 44.985 45.100 0.016 0.000 0.632 84 G HN 0.573 nan 8.290 nan 0.000 0.511 85 C N 3.216 122.535 119.300 0.032 0.000 2.538 85 C HA 0.511 4.971 4.460 -0.000 0.000 0.408 85 C C 1.737 176.739 174.990 0.020 0.000 1.421 85 C CA 0.518 59.558 59.018 0.037 0.000 1.642 85 C CB -0.423 27.356 27.740 0.065 0.000 2.553 85 C HN 0.944 nan 8.230 nan 0.000 0.604 86 S N 4.096 119.801 115.700 0.008 0.000 2.645 86 S HA 0.270 4.740 4.470 -0.000 0.000 0.266 86 S C 0.846 175.433 174.600 -0.021 0.000 1.258 86 S CA -0.617 57.567 58.200 -0.026 0.000 0.990 86 S CB 0.926 64.112 63.200 -0.022 0.000 0.967 86 S HN 0.764 nan 8.310 nan 0.000 0.556 87 K N 0.822 121.148 120.400 -0.123 0.000 2.002 87 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 87 K C 2.475 179.132 176.600 0.095 0.000 1.048 87 K CA 1.747 57.944 56.287 -0.150 0.000 0.930 87 K CB -1.200 30.965 32.500 -0.557 0.000 0.714 87 K HN 0.873 nan 8.250 nan 0.000 0.438 88 D N 1.358 121.778 120.400 0.034 0.000 2.190 88 D HA -0.210 4.430 4.640 -0.000 0.000 0.200 88 D C 1.769 178.109 176.300 0.066 0.000 0.992 88 D CA 1.540 55.576 54.000 0.060 0.000 0.854 88 D CB -0.362 40.453 40.800 0.026 0.000 0.936 88 D HN 0.423 nan 8.370 nan 0.000 0.462 89 E N -0.793 119.441 120.200 0.057 0.000 2.046 89 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 89 E C 2.347 178.994 176.600 0.077 0.000 0.982 89 E CA 0.441 56.873 56.400 0.054 0.000 0.800 89 E CB -0.019 29.705 29.700 0.040 0.000 0.756 89 E HN 0.613 nan 8.360 nan 0.000 0.449 90 I N 0.655 121.300 120.570 0.125 0.000 2.226 90 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 90 I C 2.020 178.207 176.117 0.115 0.000 1.100 90 I CA 0.754 62.143 61.300 0.148 0.000 1.374 90 I CB -0.054 38.103 38.000 0.263 0.000 1.057 90 I HN 0.120 nan 8.210 nan 0.000 0.413 91 I N 0.437 121.092 120.570 0.141 0.000 2.614 91 I HA -0.201 3.969 4.170 -0.000 0.000 0.258 91 I C 2.387 178.529 176.117 0.042 0.000 1.189 91 I CA 1.186 62.534 61.300 0.080 0.000 1.462 91 I CB -0.594 37.471 38.000 0.108 0.000 1.092 91 I HN 0.142 nan 8.210 nan 0.000 0.442 92 E N 0.507 120.736 120.200 0.047 0.000 2.038 92 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 92 E C 1.425 178.035 176.600 0.017 0.000 1.000 92 E CA 1.094 57.510 56.400 0.027 0.000 0.803 92 E CB -0.858 28.859 29.700 0.029 0.000 0.750 92 E HN 0.355 nan 8.360 nan 0.000 0.448 99 V N -0.377 119.381 119.914 -0.261 0.000 2.407 99 V HA -0.140 3.980 4.120 -0.000 0.000 0.245 99 V C 2.158 177.970 176.094 -0.470 0.000 1.041 99 V CA 2.275 64.346 62.300 -0.383 0.000 1.040 99 V CB -0.784 30.695 31.823 -0.572 0.000 0.671 99 V HN 0.646 nan 8.190 nan 0.000 0.455 100 Y N -0.336 119.952 120.300 -0.020 0.000 2.517 100 Y HA 0.383 4.933 4.550 -0.000 0.000 0.281 100 Y C 1.954 177.852 175.900 -0.003 0.000 1.125 100 Y CA 0.788 58.882 58.100 -0.009 0.000 1.283 100 Y CB -0.102 38.349 38.460 -0.015 0.000 1.042 100 Y HN 0.218 nan 8.280 nan 0.000 0.547 101 A N -0.712 122.157 122.820 0.081 0.000 2.551 101 A HA 0.602 4.922 4.320 -0.000 0.000 0.252 101 A C 0.988 178.598 177.584 0.043 0.000 1.199 101 A CA 0.360 52.434 52.037 0.062 0.000 0.972 101 A CB -0.241 18.794 19.000 0.057 0.000 1.153 101 A HN 0.386 nan 8.150 nan 0.000 0.559 102 G N -1.437 107.384 108.800 0.035 0.000 2.692 102 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 102 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 102 G C 0.056 175.020 174.900 0.106 0.000 1.243 102 G CA -0.287 44.870 45.100 0.096 0.000 0.782 102 G HN 0.301 nan 8.290 nan 0.000 0.625 103 F N 1.468 121.410 119.950 -0.013 0.000 2.161 103 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 103 F C 0.663 176.462 175.800 -0.003 0.000 1.089 103 F CA 2.380 60.375 58.000 -0.009 0.000 1.282 103 F CB -1.019 37.974 39.000 -0.011 0.000 1.010 103 F HN 0.391 nan 8.300 nan 0.000 0.485 104 P HA -0.150 nan 4.420 nan 0.000 0.218 104 P C 1.381 178.715 177.300 0.056 0.000 1.149 104 P CA 1.947 65.106 63.100 0.099 0.000 0.817 104 P CB -0.119 31.626 31.700 0.075 0.000 0.785 105 A N -0.383 122.462 122.820 0.042 0.000 1.970 105 A HA 0.072 4.392 4.320 -0.000 0.000 0.216 105 A C 2.226 179.808 177.584 -0.003 0.000 1.170 105 A CA 1.538 53.586 52.037 0.018 0.000 0.645 105 A CB -1.371 17.641 19.000 0.019 0.000 0.816 105 A HN 0.169 nan 8.150 nan 0.000 0.447 106 A N 0.339 123.143 122.820 -0.026 0.000 1.855 106 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 106 A C 2.065 179.627 177.584 -0.037 0.000 1.191 106 A CA 1.449 53.449 52.037 -0.061 0.000 0.613 106 A CB -0.653 18.254 19.000 -0.155 0.000 0.829 106 A HN 0.451 nan 8.150 nan 0.000 0.442 107 I N 0.295 120.860 120.570 -0.007 0.000 2.264 107 I HA -0.270 3.900 4.170 -0.000 0.000 0.248 107 I C 2.394 178.513 176.117 0.003 0.000 1.111 107 I CA 1.490 62.798 61.300 0.014 0.000 1.382 107 I CB -0.440 37.594 38.000 0.057 0.000 1.060 107 I HN 0.492 nan 8.210 nan 0.000 0.418 108 N N 1.153 119.857 118.700 0.005 0.000 2.396 108 N HA -0.099 4.641 4.740 -0.000 0.000 0.180 108 N C 1.744 177.245 175.510 -0.015 0.000 1.028 108 N CA 1.192 54.242 53.050 -0.000 0.000 0.893 108 N CB 0.273 38.764 38.487 0.008 0.000 0.967 108 N HN 0.357 nan 8.380 nan 0.000 0.440 109 A N 0.087 122.893 122.820 -0.023 0.000 1.984 109 A HA 0.094 4.414 4.320 -0.000 0.000 0.214 109 A C 2.339 179.882 177.584 -0.068 0.000 1.173 109 A CA 0.258 52.273 52.037 -0.037 0.000 0.673 109 A CB -0.282 18.700 19.000 -0.030 0.000 0.830 109 A HN 0.130 nan 8.150 nan 0.000 0.453 110 V N 0.524 120.400 119.914 -0.063 0.000 2.270 110 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 110 V C 2.577 178.609 176.094 -0.103 0.000 1.043 110 V CA 1.960 64.209 62.300 -0.086 0.000 1.014 110 V CB -0.712 31.083 31.823 -0.047 0.000 0.645 110 V HN 0.576 nan 8.190 nan 0.000 0.447 111 L N 0.131 121.318 121.223 -0.061 0.000 2.012 111 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 111 L C 2.754 179.578 176.870 -0.076 0.000 1.073 111 L CA 1.772 56.581 54.840 -0.053 0.000 0.748 111 L CB -0.974 41.071 42.059 -0.024 0.000 0.891 111 L HN 0.377 nan 8.230 nan 0.000 0.431 112 A N 0.061 122.837 122.820 -0.072 0.000 1.940 112 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 112 A C 2.524 180.027 177.584 -0.135 0.000 1.176 112 A CA 1.900 53.893 52.037 -0.073 0.000 0.631 112 A CB -0.649 18.323 19.000 -0.048 0.000 0.814 112 A HN 0.436 nan 8.150 nan 0.000 0.446 113 A N -0.146 122.541 122.820 -0.222 0.000 1.897 113 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 113 A C 2.077 179.294 177.584 -0.613 0.000 1.181 113 A CA 1.957 53.721 52.037 -0.456 0.000 0.620 113 A CB -0.445 18.220 19.000 -0.559 0.000 0.821 113 A HN 0.559 nan 8.150 nan 0.000 0.443 114 K N 0.266 120.439 120.400 -0.379 0.000 2.113 114 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 114 K C 1.780 178.340 176.600 -0.068 0.000 1.047 114 K CA 1.830 58.006 56.287 -0.186 0.000 0.928 114 K CB -0.198 32.269 32.500 -0.056 0.000 0.716 114 K HN 0.645 nan 8.250 nan 0.000 0.446 115 E N 0.018 120.171 120.200 -0.078 0.000 2.038 115 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 115 E C 2.033 178.641 176.600 0.013 0.000 1.000 115 E CA 1.588 57.976 56.400 -0.020 0.000 0.803 115 E CB -0.258 29.428 29.700 -0.024 0.000 0.750 115 E HN 0.290 nan 8.360 nan 0.000 0.448 116 V N 0.621 120.529 119.914 -0.011 0.000 2.626 116 V HA -0.165 3.955 4.120 -0.000 0.000 0.252 116 V C 1.665 177.885 176.094 0.211 0.000 1.067 116 V CA 1.349 63.688 62.300 0.065 0.000 1.081 116 V CB -0.499 31.353 31.823 0.048 0.000 0.686 116 V HN 0.141 nan 8.190 nan 0.000 0.468 117 F N 1.416 121.376 119.950 0.018 0.000 2.604 117 F HA 0.140 4.667 4.527 -0.000 0.000 0.298 117 F C 1.710 177.517 175.800 0.013 0.000 1.131 117 F CA 1.137 59.146 58.000 0.016 0.000 1.457 117 F CB -1.058 37.952 39.000 0.016 0.000 1.095 117 F HN 0.256 nan 8.300 nan 0.000 0.574 118 T N 0.207 114.876 114.554 0.193 0.000 3.316 118 T HA 0.189 4.539 4.350 -0.000 0.000 0.253 118 T C 0.360 175.105 174.700 0.075 0.000 0.995 118 T CA -0.208 61.959 62.100 0.112 0.000 1.031 118 T CB 0.214 69.132 68.868 0.084 0.000 1.125 118 T HN 0.111 nan 8.240 nan 0.000 0.539 119 E N 0.000 120.246 120.200 0.077 0.000 2.725 119 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 119 E CA 0.000 56.431 56.400 0.051 0.000 0.976 119 E CB 0.000 29.731 29.700 0.052 0.000 0.812 119 E HN 0.000 nan 8.360 nan 0.000 0.440